MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00538110

Type: Ionized
Formula: C₂₀H₂₀NO₄-

SMILES:

O(CCCC)c1ccccc1N\C(=C/C(=O)c1ccccc1)\C(=O)[O-]

InChI:

InChI=1/C20H21NO4/c1-2-3-13-25-19-12-8-7-11-16(19)21-17(20(23)24)14-18(22)15-9-5-4-6-10-15/h4-12,14,21H,2-3,13H2,1H3,(H,23,24)/p-1/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.41 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -5.20283	SlogP: 2.7941	Reactive groups: 1

Topological Properties
Globularity: 0.0659744	Sterimol/B1: 2.03108	Sterimol/B2: 4.27754	Sterimol/B3: 4.4563
Sterimol/B4: 10.2708	Sterimol/L: 17.2196

Surface and Volume Properties
Accessible surface: 636.463	Positive charged surface: 361.39	Negative charged surface: 275.073	Volume: 335.75
Hydrophobic surface: 513.484	Hydrophilic surface: 122.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00538109
CHEMBLOCK-ZINC03618998